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ALFAAESAR-ZINC00156980

 MMsINC code: MMs00020243
Type: Neutral
Formula: C5H6N2S
SMILES:   S(C)c1nccnc1
InChI:   InChI=1/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.183 g/mol  logS: -0.20126  SlogP: 1.1985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238889  Sterimol/B1: 2.37485  Sterimol/B2: 2.37526  Sterimol/B3: 3.49902
  Sterimol/B4: 4.26554  Sterimol/L: 10.2042 
 
 Surface and Volume Properties
  Accessible surface: 293.785  Positive charged surface: 206.26  Negative charged surface: 87.5253  Volume: 120
  Hydrophobic surface: 221.718  Hydrophilic surface: 72.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.